2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

C11H13NO5S2 — CID 122180365

IUPAC2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1
InChIInChI=1S/C11H13NO5S2/c13-5-8(11(17)19-6-10(15)16)12-9(14)4-7-2-1-3-18-7/h1-3,8,13H,4-6H2,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyRVJAPMILGFLHBX-QMMMGPOBSA-N
MW303.36 g/mol
LogP0.11
Rot. Bonds7

About 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (PubChem CID 122180365) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
PubChem CID122180365
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1
InChIInChI=1S/C11H13NO5S2/c13-5-8(11(17)19-6-10(15)16)12-9(14)4-7-2-1-3-18-7/h1-3,8,13H,4-6H2,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyRVJAPMILGFLHBX-QMMMGPOBSA-N
XLogP0.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (CID 122180365) is 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1.
What is the InChIKey of 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The InChIKey is RVJAPMILGFLHBX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO5S2/c13-5-8(11(17)19-6-10(15)16)12-9(14)4-7-2-1-3-18-7/h1-3,8,13H,4-6H2,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid has a molecular weight of 303.36 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).